2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

C19H17BrN2O7S — CID 2458398

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O7S/c20-12-5-7-13(8-6-12)30(27,28)21-16(11-23)19(26)29-10-9-22-17(24)14-3-1-2-4-15(14)18(22)25/h1-8,16,21,23H,9-11H2/t16-/m1/s1
InChIKeyFYXVHZIANNEGFK-MRXNPFEDSA-N
MW497.32 g/mol
LogP0.93
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 2458398) has the molecular formula C19H17BrN2O7S and a molecular weight of 497.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID2458398
Molecular FormulaC19H17BrN2O7S
Molecular Weight497.32 g/mol
Exact Mass495.99
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O7S/c20-12-5-7-13(8-6-12)30(27,28)21-16(11-23)19(26)29-10-9-22-17(24)14-3-1-2-4-15(14)18(22)25/h1-8,16,21,23H,9-11H2/t16-/m1/s1
InChIKeyFYXVHZIANNEGFK-MRXNPFEDSA-N
XLogP0.93
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(R)-2-(4-bromophenylsulfonamido)-4-(1,3-dioxoisoindolin-2-yl)-N-hydroxybutanamide
CID 45378251
N-[(1S,2R)-1-benzyl-3-[(4-bromophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-(1,3-dioxoisoindolin-2-yl)acetamide
CID 46867099
N-[(1S,2R)-1-benzyl-3-[(4-bromophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-3-(1,3-dioxoisoindolin-2-yl)propanamide
CID 46867102
N-[(1S,2R)-1-benzyl-3-[(4-bromophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-4-(1,3-dioxoisoindolin-2-yl)butanamide
CID 46867235
(2S)-N-[(1S,2R)-1-benzyl-3-[(4-bromophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-(1,3-dioxoisoindolin-2-yl)propanamide
CID 46867362
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927856
[(2-bromophenyl)sulfonylamino] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 53241254
(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
CID 67213928
[(2-Bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 75987141
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2458400
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498174
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3496324

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (CID 2458398) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is FYXVHZIANNEGFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17BrN2O7S/c20-12-5-7-13(8-6-12)30(27,28)21-16(11-23)19(26)29-10-9-22-17(24)14-3-1-2-4-15(14)18(22)25/h1-8,16,21,23H,9-11H2/t16-/m1/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 497.32 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 2458398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).